3-[5-[[5-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2-methylphenyl]-4H-1,2,4-oxadiazol-5-one

C24H20FN5O4S — CID 178060567

IUPAC3-[5-[[5-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2-methylphenyl]-4H-1,2,4-oxadiazol-5-one
SMILESCc1ccc(Oc2cc3nc(-c4ccc(N=S(C)(C)=O)cc4)c(F)cc3[nH]2)cc1-c1noc(=O)[nH]1
InChIInChI=1S/C24H20FN5O4S/c1-13-4-9-16(10-17(13)23-28-24(31)34-29-23)33-21-12-20-19(26-21)11-18(25)22(27-20)14-5-7-15(8-6-14)30-35(2,3)32/h4-12,26H,1-3H3,(H,28,29,31)
InChIKeyKTGTYWBAPIJVHS-UHFFFAOYSA-N
MW493.52 g/mol
LogP5.17
Rot. Bonds5

About 3-[5-[[5-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2-methylphenyl]-4H-1,2,4-oxadiazol-5-one

3-[5-[[5-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2-methylphenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 178060567) has the molecular formula C24H20FN5O4S and a molecular weight of 493.52 g/mol. Its IUPAC name is 3-[5-[[5-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2-methylphenyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

Compound Name3-[5-[[5-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2-methylphenyl]-4H-1,2,4-oxadiazol-5-one
PubChem CID178060567
Molecular FormulaC24H20FN5O4S
Molecular Weight493.52 g/mol
Exact Mass493.12
IUPAC Name3-[5-[[5-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2-methylphenyl]-4H-1,2,4-oxadiazol-5-one
SMILESCc1ccc(Oc2cc3nc(-c4ccc(N=S(C)(C)=O)cc4)c(F)cc3[nH]2)cc1-c1noc(=O)[nH]1
InChIInChI=1S/C24H20FN5O4S/c1-13-4-9-16(10-17(13)23-28-24(31)34-29-23)33-21-12-20-19(26-21)11-18(25)22(27-20)14-5-7-15(8-6-14)30-35(2,3)32/h4-12,26H,1-3H3,(H,28,29,31)
InChIKeyKTGTYWBAPIJVHS-UHFFFAOYSA-N
XLogP5.17
TPSA126.23 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.52
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 3-[5-[[5-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2-methylphenyl]-4H-1,2,4-oxadiazol-5-one with MolForge

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Related Compounds

(2R,3S,5R)-5-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxan-3-ol
CID 130378156
(3R,3aR,6R,6aR)-6-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]-2,6-difluorophenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 118908956
[(1S,3R)-3-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]cyclopentyl]methanol;[4-[4-[6-fluoro-2-[(3S)-oxolan-3-yl]oxy-1H-pyrrolo[3,2-b]pyridin-5-yl]phenyl]phenyl]imino-dimethyl-oxo-λ6-sulfane
CID 159539038
(3R,3aR,6R,6aR)-6-[[6-fluoro-5-[4-[4-[[oxo(diphenyl)-λ6-sulfanylidene]amino]phenyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 118908862
(3R,3aR,6R,6aR)-6-[[5-[4-[4-(N,S-dimethylsulfonimidoyl)phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 118908488
(3R,3aR,6R,6aR)-6-[[6-fluoro-5-[4-(5-methylsulfonyl-2-pyridinyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 118908980
3-[2-(4-methylphenoxy)phenyl]-4H-1,2,4-oxadiazol-5-one
CID 143255222
[(2S,4S)-4-[[5-[4-[4-(dimethylaminosulfonimidoyl)phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]oxolan-2-yl]methanol;[(2R,4R)-4-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3,3-difluorooxolan-2-yl]methanol;[(2R,3R,4R)-4-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3-fluorooxolan-2-yl]methanol;(2R,3R,4R)-4-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2-(hydroxymethyl)oxolan-3-ol;[(2R,3R,4R)-4-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3-methoxyoxolan-2-yl]methanol;[(2R,3S,4R)-4-[[5-[4-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3-methoxyoxolan-2-yl]methanol
CID 159532706
(3aR,6aR)-6-[[5-[4-(4-amino-2-methylphenyl)phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;methylsulfinylmethane
CID 145357586
(6R,6aR)-6-[[5-[4-[4-[2-(dimethylamino)ethoxy]phenyl]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol
CID 163435288
(3S,6R,6aS)-6-[[5-[4-(8-azabicyclo[3.2.1]oct-2-en-3-yl)phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-3,3a,4,5,6,6a-hexahydro-2H-cyclopenta[b]furan-3-ol
CID 145024407
(3R,3aR,6R,6aR)-6-[[6-chloro-3-fluoro-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;(3R,3aR,6R,6aR)-6-[[6-fluoro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;(3R,3aR,6R,6aR)-6-[[6-fluoro-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2,3,3a,5,6,6a-hexahydrofuro[3,2-b]furan-3-ol;5-[[6-chloro-5-[4-[1-(hydroxymethyl)cyclopropyl]phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2-methylbenzoic acid;5-[[6-chloro-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2-methylbenzoic acid;3-[[6-fluoro-5-[4-(4-methylsulfonylphenyl)phenyl]-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]propan-1-ol;5-[[6-fluoro-5-(4-phenylphenyl)-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2-methylbenzoic acid
CID 158160571

Frequently Asked Questions

What is the IUPAC name of 3-[5-[[5-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2-methylphenyl]-4H-1,2,4-oxadiazol-5-one?
The IUPAC name of 3-[5-[[5-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2-methylphenyl]-4H-1,2,4-oxadiazol-5-one (CID 178060567) is 3-[5-[[5-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2-methylphenyl]-4H-1,2,4-oxadiazol-5-one.
What is the SMILES notation for 3-[5-[[5-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2-methylphenyl]-4H-1,2,4-oxadiazol-5-one?
The canonical SMILES for 3-[5-[[5-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2-methylphenyl]-4H-1,2,4-oxadiazol-5-one is Cc1ccc(Oc2cc3nc(-c4ccc(N=S(C)(C)=O)cc4)c(F)cc3[nH]2)cc1-c1noc(=O)[nH]1.
What is the InChIKey of 3-[5-[[5-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2-methylphenyl]-4H-1,2,4-oxadiazol-5-one?
The InChIKey is KTGTYWBAPIJVHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20FN5O4S/c1-13-4-9-16(10-17(13)23-28-24(31)34-29-23)33-21-12-20-19(26-21)11-18(25)22(27-20)14-5-7-15(8-6-14)30-35(2,3)32/h4-12,26H,1-3H3,(H,28,29,31).
What are the key properties of 3-[5-[[5-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2-methylphenyl]-4H-1,2,4-oxadiazol-5-one?
3-[5-[[5-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2-methylphenyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 493.52 g/mol, XLogP of 5.17, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[5-[4-[[dimethyl(oxo)-λ6-sulfanylidene]amino]phenyl]-6-fluoro-1H-pyrrolo[3,2-b]pyridin-2-yl]oxy]-2-methylphenyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 178060567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).